(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one

C18H33NO2 — CID 157475644

IUPAC(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one
SMILESCCC(=O)CC1CCCCN(C)CCCC[C@H](CC)C1=O
InChIInChI=1S/C18H33NO2/c1-4-15-10-6-8-12-19(3)13-9-7-11-16(18(15)21)14-17(20)5-2/h15-16H,4-14H2,1-3H3/t15-,16?/m0/s1
InChIKeyPEKSNQDZHRXKBA-VYRBHSGPSA-N
MW295.47 g/mol
LogP3.85
Rot. Bonds4

About (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one

(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one (PubChem CID 157475644) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one.

Molecular Properties

Compound Name(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one
PubChem CID157475644
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one
SMILESCCC(=O)CC1CCCCN(C)CCCC[C@H](CC)C1=O
InChIInChI=1S/C18H33NO2/c1-4-15-10-6-8-12-19(3)13-9-7-11-16(18(15)21)14-17(20)5-2/h15-16H,4-14H2,1-3H3/t15-,16?/m0/s1
InChIKeyPEKSNQDZHRXKBA-VYRBHSGPSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate
CID 160606971
(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane
CID 161459639
1-ethenyl-3-ethylazepan-2-one
CID 18935097
1-methylazecane-6-carboxamide
CID 121218409
acetylene;N-methylpropanamide;1-methylpyrrolidine
CID 142970121
1-(2-ethylazepan-1-yl)butan-2-one
CID 104690718
1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 96635007
1-(1-methylpiperidin-4-yl)oxybutan-2-one
CID 143481860
1-[1-(1-methylpiperidin-4-yl)piperidin-2-yl]propan-1-one
CID 147351272
2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid
CID 68703679
butane;1-methylpyrrolidine
CID 143371006
bis(3-ethyl-1-methylpyrrolidine);1-methylpyrrolidine
CID 161292212

Frequently Asked Questions

What is the IUPAC name of (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one?
The IUPAC name of (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one (CID 157475644) is (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one.
What is the SMILES notation for (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one?
The canonical SMILES for (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one is CCC(=O)CC1CCCCN(C)CCCC[C@H](CC)C1=O.
What is the InChIKey of (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one?
The InChIKey is PEKSNQDZHRXKBA-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H33NO2/c1-4-15-10-6-8-12-19(3)13-9-7-11-16(18(15)21)14-17(20)5-2/h15-16H,4-14H2,1-3H3/t15-,16?/m0/s1.
What are the key properties of (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one?
(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one has a molecular weight of 295.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one is sourced from PubChem (CID 157475644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).